At least I will escape to reviewers comments because of a Checkcif alert C :PLAT241 Type_2 Test for unusually high U(eq) as compared with bonded neighboursUsing the B3+ scattering factors instead of neutral B ones, the Boron thermal parameterdecreased from 6.5 to 2.2 A**2.Armelenvoyé : 22 mars 20
Try https://onlinelibrary.wiley.com/iucr/doi/10.1107/S2053273323010550
And
https://journals.iucr.org/paper?ae5125
Matthew
On Thu, 20 Mar 2025, 15:47 Luca Lutterotti,
wrote:
> Nope, I checked what I have and I use Xraylib now in Maud but also there
> is only B neutral. Maybe someone can calcul
Thanks a lot !Armelenvoyé : 22 mars 2025 à 17:26de : Matthew Rowles à : Luca Lutterotti cc : Le Bail Armel , "Rietveld List (rietveld_l@ill.fr)" objet : Re: B3+Try https://onlinelibrary.wiley.com/iucr/doi/10.1107/S2053273323010550Andhttps://journals.iucr.org/paper?ae5125MatthewOn Thu, 20 Mar 2025
While the availability of the scattering factor for B3+ is certainly a novelty
(at least for me), one should be aware that, even in BF4 (where highly
electronegative F atoms are bound to Boron), the bonding is mostrly covalent,
and may contain a non-negligible contribution of pi-pi backdonation.
